1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol

C18H31N5OS — CID 56896863

IUPAC1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
SMILESCSCCCN1CCc2nc(N(C)C)nc(N3CCC(O)CC3)c2C1
InChIInChI=1S/C18H31N5OS/c1-21(2)18-19-16-7-9-22(8-4-12-25-3)13-15(16)17(20-18)23-10-5-14(24)6-11-23/h14,24H,4-13H2,1-3H3
InChIKeyJZTMRWGUFYSYKN-UHFFFAOYSA-N
MW365.55 g/mol
LogP1.61
Rot. Bonds6

About 1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol

1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 56896863) has the molecular formula C18H31N5OS and a molecular weight of 365.55 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
PubChem CID56896863
Molecular FormulaC18H31N5OS
Molecular Weight365.55 g/mol
Exact Mass365.22
IUPAC Name1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
SMILESCSCCCN1CCc2nc(N(C)C)nc(N3CCC(O)CC3)c2C1
InChIInChI=1S/C18H31N5OS/c1-21(2)18-19-16-7-9-22(8-4-12-25-3)13-15(16)17(20-18)23-10-5-14(24)6-11-23/h14,24H,4-13H2,1-3H3
InChIKeyJZTMRWGUFYSYKN-UHFFFAOYSA-N
XLogP1.61
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(Dimethylamino)-6-(tetrahydro-3-furanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol
CID 56891974
1-[2-(Dimethylamino)-6-(2,2-dimethylpropyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol
CID 56904981
1-[2-(Dimethylamino)-6-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol
CID 56914173
1-[2-(Dimethylamino)-6-(3-pyrrolidinylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol
CID 70742881
2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol
CID 14878822
(S)-2-chloro-4-(3-methylmorpholino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine
CID 62707601
2-[4-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]ethanol;dihydrochloride
CID 70394954
4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine
CID 76955542
4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)morpholine
CID 141417753
2-[7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl(2,2,4-trimethylpentyl)amino]ethanol
CID 145557191
1-[(6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)-methylamino]propan-2-ol
CID 53542537
1-[methyl-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 53542952

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol (CID 56896863) is 1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol is CSCCCN1CCc2nc(N(C)C)nc(N3CCC(O)CC3)c2C1.
What is the InChIKey of 1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is JZTMRWGUFYSYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5OS/c1-21(2)18-19-16-7-9-22(8-4-12-25-3)13-15(16)17(20-18)23-10-5-14(24)6-11-23/h14,24H,4-13H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol?
1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 365.55 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-(3-methylsulfanylpropyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 56896863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).